OX0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | C25 | sing | 1.54Å | 1.51Å | |
C24 | N23 | sing | 1.47Å | 1.54Å | |
C25 | N26 | sing | 1.47Å | 1.35Å | |
N23 | C22 | doub | 1.30Å | 1.55Å | |
N26 | C22 | sing | 1.37Å | 1.40Å | |
N26 | C28 | sing | 1.37Å | 1.46Å | |
C29 | C28 | sing | 1.51Å | 1.38Å | |
C29 | C30 | sing | 1.53Å | 1.64Å | |
C22 | N13 | sing | 1.39Å | 1.46Å | |
C28 | C11 | doub | 1.34Å | 1.45Å | |
C30 | N09 | sing | 1.47Å | 1.25Å | |
N09 | C08 | sing | 1.47Å | 1.29Å | |
N09 | C10 | sing | 1.47Å | 1.57Å | |
N13 | C14 | sing | 1.46Å | 1.44Å | |
N13 | C12 | sing | 1.34Å | 1.45Å | |
C11 | C10 | sing | 1.51Å | 1.45Å | |
C11 | C12 | sing | 1.42Å | 1.51Å | |
C08 | C07 | sing | 1.51Å | 1.50Å | |
C14 | C15 | sing | 1.51Å | 1.53Å | |
C12 | O27 | doub | 1.22Å | 1.20Å | |
C15 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
C15 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.35Å | Aromatic |
C31 | C07 | doub | 1.38Å | 1.37Å | Aromatic |
C31 | C03 | sing | 1.40Å | 1.41Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.43Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C01 | C02 | trip | 1.17Å | 1.21Å | |
C18 | CL19 | sing | 1.74Å | 1.79Å | |
C02 | C03 | sing | 1.43Å | 1.53Å | |
C03 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.05Å | 1.06Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C29 | H292 | sing | 1.09Å | 1.10Å | |
C30 | H301 | sing | 1.09Å | 1.10Å | |
C30 | H302 | sing | 1.09Å | 1.10Å | |
C31 | H311 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C24 | N23 | 109.7° | 104.0° |
C24 | C25 | N26 | 105.7° | 103.3° |
C25 | C24 | H241 | 109.4° | 110.5° |
C25 | C24 | H242 | 109.4° | 110.6° |
C24 | C25 | H251 | 110.4° | 110.6° |
C24 | C25 | H252 | 110.4° | 110.7° |
C24 | N23 | C22 | 100.7° | 110.5° |
N23 | C24 | H241 | 109.4° | 110.5° |
N23 | C24 | H242 | 109.4° | 110.5° |
C25 | N26 | C22 | 115.7° | 108.8° |
C25 | N26 | C28 | 123.9° | 129.9° |
N26 | C25 | H251 | 110.4° | 110.6° |
N26 | C25 | H252 | 110.4° | 110.7° |
N23 | C22 | N26 | 108.3° | 113.3° |
N23 | C22 | N13 | 128.8° | 127.9° |
C22 | N26 | C28 | 120.4° | 121.4° |
N26 | C22 | N13 | 122.8° | 118.8° |
N26 | C28 | C29 | 119.7° | 118.0° |
N26 | C28 | C11 | 119.5° | 120.0° |
C28 | C29 | C30 | 114.4° | 110.0° |
C29 | C28 | C11 | 120.8° | 122.0° |
C28 | C29 | H291 | 108.2° | 109.4° |
C28 | C29 | H292 | 108.2° | 109.4° |
C29 | C30 | N09 | 117.2° | 108.3° |
C30 | C29 | H291 | 108.2° | 109.4° |
C30 | C29 | H292 | 108.2° | 109.4° |
C29 | C30 | H301 | 107.5° | 109.6° |
C29 | C30 | H302 | 107.5° | 109.7° |
C22 | N13 | C14 | 115.3° | 119.9° |
C22 | N13 | C12 | 118.6° | 120.2° |
C28 | C11 | C10 | 118.3° | 122.3° |
C28 | C11 | C12 | 119.6° | 119.3° |
C30 | N09 | C08 | 103.2° | 111.0° |
C30 | N09 | C10 | 108.2° | 110.1° |
N09 | C30 | H301 | 107.5° | 109.7° |
N09 | C30 | H302 | 107.5° | 109.7° |
C08 | N09 | C10 | 110.6° | 111.0° |
N09 | C08 | C07 | 112.4° | 109.5° |
N09 | C08 | H082 | 108.7° | 109.5° |
N09 | C08 | H081 | 108.7° | 109.5° |
N09 | C10 | C11 | 113.0° | 110.6° |
N09 | C10 | H102 | 108.6° | 109.2° |
N09 | C10 | H101 | 108.6° | 109.3° |
C14 | N13 | C12 | 126.1° | 119.9° |
N13 | C14 | C15 | 113.9° | 109.5° |
N13 | C14 | H142 | 108.3° | 109.5° |
N13 | C14 | H141 | 108.4° | 109.5° |
N13 | C12 | C11 | 119.1° | 120.4° |
N13 | C12 | O27 | 122.2° | 119.8° |
C10 | C11 | C12 | 122.1° | 118.4° |
C11 | C10 | H102 | 108.6° | 109.3° |
C11 | C10 | H101 | 108.6° | 109.2° |
C11 | C12 | O27 | 118.7° | 119.8° |
C08 | C07 | C31 | 117.8° | 120.0° |
C08 | C07 | C06 | 122.6° | 119.9° |
C07 | C08 | H082 | 108.8° | 109.5° |
C07 | C08 | H081 | 108.7° | 109.5° |
C14 | C15 | C16 | 119.4° | 120.0° |
C14 | C15 | C21 | 118.6° | 120.0° |
C15 | C14 | H142 | 108.3° | 109.4° |
C15 | C14 | H141 | 108.3° | 109.5° |
C16 | C15 | C21 | 122.1° | 120.0° |
C15 | C16 | C17 | 117.3° | 120.0° |
C15 | C16 | H161 | 121.4° | 120.0° |
C15 | C21 | C20 | 120.7° | 120.0° |
C15 | C21 | H211 | 119.6° | 120.0° |
C16 | C17 | C18 | 121.3° | 119.9° |
C17 | C16 | H161 | 121.4° | 120.0° |
C16 | C17 | H171 | 119.3° | 120.1° |
C21 | C20 | C18 | 118.3° | 120.0° |
C21 | C20 | H201 | 120.9° | 120.0° |
C20 | C21 | H211 | 119.6° | 120.0° |
C07 | C31 | C03 | 119.7° | 119.9° |
C31 | C07 | C06 | 119.6° | 120.1° |
C07 | C31 | H311 | 120.2° | 120.0° |
C31 | C03 | C02 | 116.8° | 120.2° |
C31 | C03 | C04 | 121.7° | 119.7° |
C03 | C31 | H311 | 120.1° | 120.1° |
C07 | C06 | C05 | 120.6° | 120.3° |
C07 | C06 | H061 | 119.7° | 119.9° |
C17 | C18 | C20 | 120.3° | 120.0° |
C17 | C18 | CL19 | 119.7° | 120.0° |
C18 | C17 | H171 | 119.3° | 120.0° |
C20 | C18 | CL19 | 120.0° | 120.0° |
C18 | C20 | H201 | 120.8° | 120.0° |
C01 | C02 | C03 | 177.0° | 180.0° |
C02 | C01 | H011 | 180.0° | 179.9° |
C02 | C03 | C04 | 121.6° | 120.1° |
C03 | C04 | C05 | 118.8° | 119.8° |
C03 | C04 | H041 | 120.6° | 120.1° |
C06 | C05 | C04 | 119.6° | 120.2° |
C05 | C06 | H061 | 119.7° | 119.8° |
C06 | C05 | H051 | 120.2° | 119.9° |
C05 | C04 | H041 | 120.6° | 120.1° |
C04 | C05 | H051 | 120.2° | 119.9° |
H102 | C10 | H101 | 109.5° | 109.2° |
H082 | C08 | H081 | 109.5° | 109.4° |
H142 | C14 | H141 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.5° | 110.5° |
H251 | C25 | H252 | 109.5° | 110.7° |
H291 | C29 | H292 | 109.5° | 109.2° |
H301 | C30 | H302 | 109.4° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C24 | N23 | H241 | 120.0° | 118.6° |
C25 | C24 | N23 | H242 | 120.0° | 118.7° |
C24 | C25 | N26 | H251 | 119.4° | 118.4° |
C24 | C25 | N26 | H252 | 119.4° | 118.5° |
C25 | C24 | N23 | C22 | 1.3° | 0.1° |
C24 | C25 | N26 | C22 | 2.0° | 0.0° |
C24 | C25 | N26 | C28 | 179.5° | 180.0° |
C25 | C24 | H241 | H242 | 119.9° | 122.8° |
C24 | C25 | H251 | H252 | 121.7° | 123.0° |
N23 | C24 | C25 | N26 | 0.3° | 0.0° |
C24 | N23 | C22 | N26 | 2.4° | 0.0° |
C24 | N23 | C22 | N13 | 178.3° | 180.0° |
N23 | C24 | H241 | H242 | 119.9° | 122.7° |
N23 | C24 | C25 | H251 | 119.1° | 118.5° |
N23 | C24 | C25 | H252 | 119.7° | 118.5° |
C25 | N26 | C22 | N23 | 2.9° | 0.0° |
C25 | N26 | C22 | C28 | 178.5° | 180.0° |
C25 | N26 | C28 | C29 | 1.5° | 0.4° |
C25 | N26 | C22 | N13 | 179.2° | 180.0° |
C25 | N26 | C28 | C11 | 179.5° | 179.7° |
N26 | C25 | C24 | H241 | 119.7° | 118.6° |
N26 | C25 | C24 | H242 | 120.3° | 118.6° |
N26 | C25 | H251 | H252 | 121.8° | 123.1° |
N23 | C22 | N26 | N13 | 176.2° | 180.0° |
N23 | C22 | N26 | C28 | 178.5° | 179.9° |
N23 | C22 | N13 | C14 | 0.1° | 0.2° |
N23 | C22 | N13 | C12 | 176.3° | 179.8° |
C22 | N23 | C24 | H241 | 121.3° | 118.7° |
C22 | N23 | C24 | H242 | 118.8° | 118.7° |
C22 | N26 | C28 | C29 | 176.9° | 179.7° |
C22 | N26 | C28 | C11 | 1.1° | 0.3° |
N26 | C22 | N13 | C14 | 175.5° | 179.9° |
N26 | C22 | N13 | C12 | 0.9° | 0.1° |
C22 | N26 | C25 | H251 | 117.4° | 118.5° |
C22 | N26 | C25 | H252 | 121.4° | 118.5° |
N26 | C28 | C29 | C11 | 177.9° | 179.9° |
N26 | C28 | C29 | C30 | 174.2° | 163.1° |
C28 | N26 | C22 | N13 | 2.3° | 0.0° |
N26 | C28 | C11 | C10 | 178.6° | 179.6° |
N26 | C28 | C11 | C12 | 1.4° | 0.4° |
C28 | N26 | C25 | H251 | 61.1° | 61.6° |
C28 | N26 | C25 | H252 | 60.1° | 61.5° |
N26 | C28 | C29 | H291 | 53.5° | 76.7° |
N26 | C28 | C29 | H292 | 65.1° | 43.0° |
C28 | C29 | C30 | H291 | 120.7° | 120.2° |
C28 | C29 | C30 | H292 | 120.7° | 120.2° |
C28 | C29 | C30 | N09 | 28.2° | 50.0° |
C29 | C28 | C11 | C10 | 0.7° | 0.5° |
C29 | C28 | C11 | C12 | 179.3° | 179.5° |
C28 | C29 | H291 | H292 | 117.7° | 119.7° |
C28 | C29 | C30 | H301 | 149.3° | 169.8° |
C28 | C29 | C30 | H302 | 93.0° | 69.7° |
C30 | C29 | C28 | C11 | 3.7° | 16.9° |
C29 | C30 | N09 | H301 | 121.1° | 119.7° |
C29 | C30 | N09 | H302 | 121.1° | 119.7° |
C29 | C30 | N09 | C08 | 173.2° | 166.5° |
C29 | C30 | N09 | C10 | 56.0° | 70.3° |
C30 | C29 | H291 | H292 | 117.7° | 119.7° |
C29 | C30 | H301 | H302 | 116.5° | 120.5° |
C22 | N13 | C14 | C12 | 176.1° | 180.0° |
C22 | N13 | C12 | C11 | 1.6° | 0.0° |
C22 | N13 | C14 | C15 | 97.9° | 90.0° |
C22 | N13 | C12 | O27 | 179.1° | 180.0° |
C22 | N13 | C14 | H142 | 141.5° | 30.0° |
C22 | N13 | C14 | H141 | 22.8° | 150.0° |
C28 | C11 | C10 | N09 | 29.5° | 17.4° |
C28 | C11 | C12 | N13 | 2.7° | 0.3° |
C28 | C11 | C10 | C12 | 180.0° | 180.0° |
C28 | C11 | C12 | O27 | 179.7° | 179.7° |
C28 | C11 | C10 | H102 | 150.0° | 102.9° |
C28 | C11 | C10 | H101 | 91.0° | 137.7° |
C11 | C28 | C29 | H291 | 124.5° | 103.3° |
C11 | C28 | C29 | H292 | 117.0° | 137.1° |
C30 | N09 | C08 | C10 | 115.6° | 122.8° |
C30 | N09 | C10 | C11 | 58.4° | 52.0° |
C30 | N09 | C08 | C07 | 160.2° | 170.0° |
C30 | N09 | C10 | H102 | 178.9° | 68.3° |
C30 | N09 | C10 | H101 | 62.2° | 172.2° |
C30 | N09 | C08 | H082 | 39.7° | 70.0° |
C30 | N09 | C08 | H081 | 79.4° | 50.0° |
N09 | C30 | C29 | H291 | 92.6° | 70.2° |
N09 | C30 | C29 | H292 | 148.9° | 170.2° |
N09 | C30 | H301 | H302 | 116.5° | 120.6° |
C08 | N09 | C10 | C11 | 170.7° | 175.3° |
N09 | C08 | C07 | H082 | 120.4° | 120.0° |
N09 | C08 | C07 | H081 | 120.4° | 120.0° |
N09 | C08 | C07 | C31 | 72.6° | 90.2° |
N09 | C08 | C07 | C06 | 106.7° | 90.0° |
C08 | N09 | C10 | H102 | 68.7° | 55.0° |
C08 | N09 | C10 | H101 | 50.2° | 64.5° |
N09 | C08 | H082 | H081 | 118.7° | 120.0° |
C08 | N09 | C30 | H301 | 65.7° | 46.8° |
C08 | N09 | C30 | H302 | 52.1° | 73.8° |
N09 | C10 | C11 | H102 | 120.5° | 120.3° |
N09 | C10 | C11 | H101 | 120.5° | 120.3° |
N09 | C10 | C11 | C12 | 150.5° | 162.6° |
C10 | N09 | C08 | C07 | 84.2° | 67.2° |
N09 | C10 | H102 | H101 | 118.4° | 119.4° |
C10 | N09 | C08 | H082 | 155.3° | 52.8° |
C10 | N09 | C08 | H081 | 36.2° | 172.8° |
C10 | N09 | C30 | H301 | 177.1° | 170.0° |
C10 | N09 | C30 | H302 | 65.1° | 49.4° |
C14 | N13 | C12 | C11 | 177.6° | 180.0° |
N13 | C14 | C15 | H142 | 120.6° | 120.0° |
N13 | C14 | C15 | H141 | 120.6° | 120.0° |
C14 | N13 | C12 | O27 | 4.9° | 0.0° |
N13 | C14 | C15 | C16 | 13.4° | 90.0° |
N13 | C14 | C15 | C21 | 167.5° | 90.3° |
N13 | C14 | H142 | H141 | 118.0° | 120.0° |
N13 | C12 | C11 | C10 | 177.3° | 179.7° |
N13 | C12 | C11 | O27 | 177.6° | 180.0° |
C12 | N13 | C14 | C15 | 86.0° | 90.0° |
C12 | N13 | C14 | H142 | 34.6° | 150.0° |
C12 | N13 | C14 | H141 | 153.3° | 30.0° |
C10 | C11 | C12 | O27 | 0.3° | 0.3° |
C11 | C10 | H102 | H101 | 118.4° | 119.4° |
C12 | C11 | C10 | H102 | 30.0° | 77.1° |
C12 | C11 | C10 | H101 | 89.0° | 42.3° |
C08 | C07 | C31 | C06 | 179.3° | 179.7° |
C08 | C07 | C31 | C03 | 178.3° | 179.7° |
C08 | C07 | C06 | C05 | 179.0° | 180.0° |
C08 | C07 | C06 | H061 | 1.0° | 0.3° |
C07 | C08 | H082 | H081 | 118.7° | 120.0° |
C08 | C07 | C31 | H311 | 1.7° | 0.2° |
C14 | C15 | C16 | C21 | 179.1° | 179.7° |
C14 | C15 | C16 | C17 | 179.3° | 180.0° |
C14 | C15 | C21 | C20 | 178.8° | 179.7° |
C15 | C14 | H142 | H141 | 118.0° | 120.0° |
C14 | C15 | C16 | H161 | 0.7° | 0.0° |
C14 | C15 | C21 | H211 | 1.2° | 0.0° |
C15 | C16 | C17 | H161 | 180.0° | 180.0° |
C16 | C15 | C21 | C20 | 0.2° | 0.5° |
C15 | C16 | C17 | C18 | 0.4° | 0.0° |
C16 | C15 | C14 | H142 | 107.2° | 150.0° |
C16 | C15 | C14 | H141 | 134.1° | 30.0° |
C15 | C16 | C17 | H171 | 179.6° | 180.0° |
C16 | C15 | C21 | H211 | 179.8° | 179.7° |
C21 | C15 | C16 | C17 | 0.2° | 0.3° |
C15 | C21 | C20 | H211 | 180.0° | 179.8° |
C15 | C21 | C20 | C18 | 0.6° | 0.6° |
C21 | C15 | C14 | H142 | 71.9° | 29.7° |
C21 | C15 | C14 | H141 | 46.8° | 149.7° |
C21 | C15 | C16 | H161 | 179.7° | 179.8° |
C15 | C21 | C20 | H201 | 179.5° | 179.7° |
C16 | C17 | C18 | H171 | 180.0° | 180.0° |
C16 | C17 | C18 | C20 | 0.1° | 0.0° |
C16 | C17 | C18 | CL19 | 179.5° | 180.0° |
C21 | C20 | C18 | C17 | 0.4° | 0.3° |
C21 | C20 | C18 | H201 | 180.0° | 179.7° |
C21 | C20 | C18 | CL19 | 179.0° | 179.7° |
C07 | C31 | C03 | H311 | 180.0° | 179.9° |
C07 | C31 | C03 | C02 | 179.8° | 180.0° |
C07 | C31 | C03 | C04 | 1.3° | 0.3° |
C31 | C07 | C06 | C05 | 0.2° | 0.3° |
C31 | C07 | C06 | H061 | 179.7° | 180.0° |
C31 | C07 | C08 | H082 | 47.8° | 29.8° |
C31 | C07 | C08 | H081 | 166.9° | 149.7° |
C03 | C31 | C07 | C06 | 1.0° | 0.0° |
C31 | C03 | C02 | C01 | 1.9° | 81.0° |
C31 | C03 | C02 | C04 | 178.8° | 179.6° |
C31 | C03 | C04 | C05 | 0.8° | 0.3° |
C31 | C03 | C04 | H041 | 179.2° | 179.7° |
C07 | C06 | C05 | H061 | 180.0° | 179.7° |
C07 | C06 | C05 | C04 | 0.2° | 0.3° |
C06 | C07 | C08 | H082 | 132.9° | 150.0° |
C06 | C07 | C08 | H081 | 13.8° | 30.0° |
C07 | C06 | C05 | H051 | 179.8° | 179.8° |
C06 | C07 | C31 | H311 | 179.0° | 179.9° |
C17 | C18 | C20 | CL19 | 179.4° | 180.0° |
C18 | C17 | C16 | H161 | 179.6° | 180.0° |
C17 | C18 | C20 | H201 | 179.6° | 180.0° |
C20 | C18 | C17 | H171 | 179.9° | 180.0° |
C18 | C20 | C21 | H211 | 179.5° | 179.7° |
C01 | C02 | C03 | C04 | 177.0° | 98.6° |
CL19 | C18 | C17 | H171 | 0.5° | 0.0° |
CL19 | C18 | C20 | H201 | 1.0° | 0.0° |
C02 | C03 | C04 | C05 | 179.6° | 180.0° |
C02 | C03 | C04 | H041 | 0.4° | 0.1° |
C03 | C02 | C01 | H011 | 57.7° | 131.5° |
C02 | C03 | C31 | H311 | 0.2° | 0.1° |
C03 | C04 | C05 | C06 | 0.1° | 0.0° |
C03 | C04 | C05 | H041 | 180.0° | 179.9° |
C03 | C04 | C05 | H051 | 180.0° | 179.9° |
C04 | C03 | C31 | H311 | 178.7° | 179.7° |
C06 | C05 | C04 | H051 | 180.0° | 180.0° |
C06 | C05 | C04 | H041 | 180.0° | 180.0° |
C04 | C05 | C06 | H061 | 179.8° | 180.0° |
H041 | C04 | C05 | H051 | 0.0° | 0.0° |
H061 | C06 | C05 | H051 | 0.2° | 0.1° |
H161 | C16 | C17 | H171 | 0.4° | 0.0° |
H201 | C20 | C21 | H211 | 0.5° | 0.0° |
H241 | C24 | C25 | H251 | 120.9° | 122.9° |
H241 | C24 | C25 | H252 | 0.3° | 0.1° |
H242 | C24 | C25 | H251 | 0.9° | 0.2° |
H242 | C24 | C25 | H252 | 120.3° | 122.9° |
H291 | C29 | C30 | H301 | 28.6° | 49.5° |
H291 | C29 | C30 | H302 | 146.3° | 170.1° |
H292 | C29 | C30 | H301 | 90.0° | 70.1° |
H292 | C29 | C30 | H302 | 27.8° | 50.5° |